formyl 3-nitrobenzoate

C8H5NO5 — CID 151361935

IUPACformyl 3-nitrobenzoate
SMILESO=COC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H5NO5/c10-5-14-8(11)6-2-1-3-7(4-6)9(12)13/h1-5H
InChIKeyOOQPARTXPKNYND-UHFFFAOYSA-N
MW195.13 g/mol
LogP0.91
Rot. Bonds3

About formyl 3-nitrobenzoate

formyl 3-nitrobenzoate (PubChem CID 151361935) has the molecular formula C8H5NO5 and a molecular weight of 195.13 g/mol. Its IUPAC name is formyl 3-nitrobenzoate.

Molecular Properties

Compound Nameformyl 3-nitrobenzoate
PubChem CID151361935
Molecular FormulaC8H5NO5
Molecular Weight195.13 g/mol
Exact Mass195.02
IUPAC Nameformyl 3-nitrobenzoate
SMILESO=COC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H5NO5/c10-5-14-8(11)6-2-1-3-7(4-6)9(12)13/h1-5H
InChIKeyOOQPARTXPKNYND-UHFFFAOYSA-N
XLogP0.91
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.13
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
ethane;methyl 3-nitrobenzoate
CID 166455377
prop-1-en-2-yl 3-nitrobenzoate
CID 11413099
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
3-nitrobenzoyl iodide
CID 87511250
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate
CID 91622412
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
benzamidomethyl 3-nitrobenzoate
CID 4614557
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
1,3-dinitrobenzene;methyl benzoate
CID 174443884

Frequently Asked Questions

What is the IUPAC name of formyl 3-nitrobenzoate?
The IUPAC name of formyl 3-nitrobenzoate (CID 151361935) is formyl 3-nitrobenzoate.
What is the SMILES notation for formyl 3-nitrobenzoate?
The canonical SMILES for formyl 3-nitrobenzoate is O=COC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of formyl 3-nitrobenzoate?
The InChIKey is OOQPARTXPKNYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO5/c10-5-14-8(11)6-2-1-3-7(4-6)9(12)13/h1-5H.
What are the key properties of formyl 3-nitrobenzoate?
formyl 3-nitrobenzoate has a molecular weight of 195.13 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 3-nitrobenzoate is sourced from PubChem (CID 151361935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).